@MOLECULE DB04615 81 85 1 SMALL USER_CHARGES @ATOM 1 O1 9.3303 -8.5574 9.8956 O.2 1 noname -0.2955 2 C1 10.3042 -7.8311 9.6015 C.2 1 noname 0.0348 3 N1 11.1551 -8.2089 8.5847 N.3 1 noname 0.0089 4 C2 10.5239 -6.6230 10.3188 C.2 1 noname 0.0299 5 C3 12.2381 -7.4534 8.2248 C.2 1 noname -0.0751 6 C4 11.6435 -5.8229 9.9718 C.2 1 noname -0.0139 7 C5 12.5212 -6.2432 8.9309 C.2 1 noname -0.0321 8 C6 13.1004 -7.9277 7.1103 C.3 1 noname -0.0170 9 C7 13.7714 -5.4810 8.7072 C.3 1 noname 0.0333 10 C8 14.0413 -6.8469 6.4845 C.3 1 noname -0.0464 11 N2 14.8302 -6.1670 9.4987 N.3 1 noname -0.3098 12 C9 14.0745 -5.4461 7.1750 C.3 1 noname -0.0331 13 C10 16.1094 -5.4380 9.6397 C.3 1 noname -0.0042 14 C11 17.2814 -6.1688 8.9568 C.3 1 noname -0.0406 15 C12 18.5582 -5.7514 9.6909 C.3 1 noname -0.0521 16 C13 19.8466 -6.3496 9.1277 C.3 1 noname -0.0532 17 C14 20.9341 -5.8560 10.0783 C.3 1 noname -0.0533 18 C15 22.2896 -6.3700 9.6208 C.3 1 noname -0.0533 19 C16 23.3166 -5.8431 10.6119 C.3 1 noname -0.0532 20 C17 24.6717 -6.3538 10.1547 C.3 1 noname -0.0521 21 C18 25.7130 -5.8303 11.1307 C.3 1 noname -0.0403 22 C19 27.0334 -6.3718 10.6204 C.3 1 noname 0.0000 23 N3 28.0944 -5.9457 11.4486 N.3 1 noname -0.1396 24 C20 29.3428 -6.3764 11.1283 C.2 1 noname -0.0170 25 C21 29.8173 -7.6251 11.6151 C.2 1 noname -0.0407 26 C22 30.1520 -5.5978 10.2586 C.2 1 noname -0.0446 27 C23 31.0619 -8.1276 11.0882 C.2 1 noname 0.0233 28 C24 29.0976 -8.3954 12.5883 C.2 1 noname -0.0377 29 C25 31.4125 -6.1225 9.8424 C.2 1 noname -0.0111 30 C26 29.7125 -4.2396 9.7948 C.3 1 noname 0.0160 31 N4 31.7888 -7.3648 10.2360 N.2 1 noname -0.2913 32 C27 31.5732 -9.4013 11.4738 C.2 1 noname -0.0172 33 C28 29.6185 -9.6552 12.9883 C.2 1 noname -0.0582 34 C29 32.4156 -5.3214 9.0769 C.3 1 noname 0.0388 35 C30 30.9124 -3.2633 9.7615 C.3 1 noname -0.0487 36 C31 30.8315 -10.1516 12.4299 C.2 1 noname -0.0456 37 C32 32.0230 -3.8280 8.8302 C.3 1 noname -0.0474 38 H1 10.9789 -9.0694 8.0860 H 1 noname 0.1371 39 H2 9.8484 -6.3169 11.1176 H 1 noname 0.0675 40 H3 11.8287 -4.8891 10.5027 H 1 noname 0.0628 41 H4 13.7489 -8.6757 7.5664 H 1 noname 0.0326 42 H5 12.3995 -8.2183 6.3277 H 1 noname 0.0326 43 H6 13.6907 -4.4601 9.0805 H 1 noname 0.0516 44 H7 15.0493 -7.2449 6.6012 H 1 noname 0.0271 45 H8 13.6401 -6.6627 5.4879 H 1 noname 0.0271 46 H9 14.6886 -7.0756 9.9163 H 1 noname 0.1228 47 H10 13.2623 -4.8749 6.7253 H 1 noname 0.0286 48 H11 15.1026 -5.0956 7.0844 H 1 noname 0.0286 49 H12 15.9674 -4.4988 9.1051 H 1 noname 0.0428 50 H13 16.3212 -5.4299 10.7089 H 1 noname 0.0428 51 H14 17.1449 -7.2364 9.1295 H 1 noname 0.0279 52 H15 17.3553 -5.7864 7.9388 H 1 noname 0.0279 53 H16 18.6450 -4.6752 9.5413 H 1 noname 0.0267 54 H17 18.4636 -6.1556 10.6987 H 1 noname 0.0267 55 H18 19.7837 -7.4334 9.2252 H 1 noname 0.0266 56 H19 20.0263 -5.8997 8.1512 H 1 noname 0.0266 57 H20 20.9644 -4.7704 9.9853 H 1 noname 0.0266 58 H21 20.7371 -6.3147 11.0472 H 1 noname 0.0266 59 H22 22.2738 -7.4558 9.7151 H 1 noname 0.0266 60 H23 22.5027 -5.9098 8.6560 H 1 noname 0.0266 61 H24 23.3311 -4.7572 10.5189 H 1 noname 0.0266 62 H25 23.1047 -6.3048 11.5763 H 1 noname 0.0266 63 H26 24.6559 -7.4393 10.2518 H 1 noname 0.0267 64 H27 24.8781 -5.8961 9.1872 H 1 noname 0.0267 65 H28 25.7416 -4.7448 11.0366 H 1 noname 0.0279 66 H29 25.5199 -6.2884 12.1008 H 1 noname 0.0279 67 H30 27.0091 -7.4570 10.7194 H 1 noname 0.0432 68 H31 27.2267 -5.9173 9.6487 H 1 noname 0.0432 69 H32 27.9635 -5.3469 12.2514 H 1 noname 0.1281 70 H33 28.1662 -8.0278 13.0188 H 1 noname 0.0630 71 H34 29.3751 -4.3677 8.7663 H 1 noname 0.0317 72 H35 29.0213 -3.8720 10.5533 H 1 noname 0.0317 73 H36 32.5005 -9.7886 11.0515 H 1 noname 0.0645 74 H37 29.0823 -10.2465 13.7306 H 1 noname 0.0622 75 H38 33.3005 -5.3069 9.7130 H 1 noname 0.0332 76 H39 32.4570 -5.7956 8.0963 H 1 noname 0.0332 77 H40 30.5530 -2.3428 9.3015 H 1 noname 0.0270 78 H41 31.3263 -3.2431 10.7697 H 1 noname 0.0270 79 H42 31.2009 -11.1286 12.7416 H 1 noname 0.0623 80 H43 32.9166 -3.2485 9.0623 H 1 noname 0.0270 81 H44 31.6001 -3.7987 7.8260 H 1 noname 0.0270 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 12 1 14 11 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 24 25 1 27 24 26 2 28 25 27 1 29 25 28 2 30 26 29 1 31 26 30 1 32 27 31 1 33 27 32 2 34 28 33 1 35 29 34 1 36 29 31 2 37 30 35 1 38 32 36 1 39 33 36 2 40 34 37 1 41 35 37 1 42 3 38 1 43 4 39 1 44 6 40 1 45 8 41 1 46 8 42 1 47 9 43 1 48 10 44 1 49 10 45 1 50 11 46 1 51 12 47 1 52 12 48 1 53 13 49 1 54 13 50 1 55 14 51 1 56 14 52 1 57 15 53 1 58 15 54 1 59 16 55 1 60 16 56 1 61 17 57 1 62 17 58 1 63 18 59 1 64 18 60 1 65 19 61 1 66 19 62 1 67 20 63 1 68 20 64 1 69 21 65 1 70 21 66 1 71 22 67 1 72 22 68 1 73 23 69 1 74 28 70 1 75 30 71 1 76 30 72 1 77 32 73 1 78 33 74 1 79 34 75 1 80 34 76 1 81 35 77 1 82 35 78 1 83 36 79 1 84 37 80 1 85 37 81 1 @SUBSTRUCTURE 1 noname 1